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Molecule
2,4,6-Tris(2′-Pyridyl)-1,3,5-Triazine
CAS: 3682-35-7 · C18H12N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3682-35-7
- Molecular Formula
- C18H12N6
- Molecular Mass
- 312.34 g/mol
Identifiers
CAS Registry Number
3682-35-7
SMILES
c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
InChI Key
KMVWNDHKTPHDMT-UHFFFAOYSA-N
InChI
InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H
Names and Synonyms
- 2,4,6-Tris(2′-Pyridyl)-1,3,5-Triazine Systematic Name
- 1,3,5-Triazine, 2,4,6-tri-2-pyridinyl- Synonym
- s-Triazine, 2,4,6-tri-2-pyridinyl- Synonym
- 2,4,6-Tri-2-pyridinyl-1,3,5-triazine Synonym
- 2,4,6-Tri(2′-pyridyl)-s-triazine Synonym
- Tri-2-pyridyl-s-triazine Synonym
- 2,4,6-Tripyridyl-1,3,5-triazine Synonym
- 2,4,6-Tris(2-pyridyl)-s-triazine Synonym
- 2,4,6-Tris(2-pyridyl)-1,3,5-triazine Synonym
- 2,4,6-Tripyridyl-s-triazine Synonym
- TPTZ (iron reagent) Synonym
- 2,4,6-Tri-2-pyridyl-1,3,5-triazine Synonym
- 2,4,6-Tri-2-pyridyl-s-triazine Synonym
- TPTZ Synonym
- Tri(2-pyridinyl)-s-triazine Synonym
- 2,4,6-(2-Pyridinyl)-s-triazine Synonym
- NSC 112125 Synonym
- 2,4,6-Tri-α-pyridyl-1,3,5-triazine Synonym
- 2,4,6-Tris(2′-pyridyl)-1,3,5-triazine Synonym
- 2,4,6-Tris(2-pyridiyl)-s-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.34 g/mol | CAS Common Chemistry |
| 312.336 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=CC1C2=NC(=NC(=N2)C=3N=CC=CC3)C4=NC=CC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=KMVWNDHKTPHDMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | 2,4,6-Tris(2′-pyridyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 77.34 Ų | RDKit |
| 74.16 Ų | chempirical lib | |
| LogP | 3.0576000000000008 | RDKit |
| 3.0576 | RDKit | |
| Molar Refractivity | 89.52000000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 312.11234438400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 312.34 g/mol. Edit any field — others recompute live.
